1-methyl-1'-(5-propyl-1,2,4-oxadiazol-3-yl)-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one

• ChemBase编号: 367810
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: c1(nc(on1)CCC)N1CCC2(C(=O)N(c3c2cccc3)C)CC1
• Canonical SMILES: CCCc1onc(n1)N1CCC2(CC1)c1ccccc1N(C2=O)C
• InChI: InChI=1S/C18H22N4O2/c1-3-6-15-19-17(20-24-15)22-11-9-18(10-12-22)13-7-4-5-8-14(13)21(2)16(18)23/h4-5,7-8H,3,6,9-12H2,1-2H3
• InChIKey: QWCGICFAYABGIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-1'-(5-propyl-1,2,4-oxadiazol-3-yl)-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one
• IUPAC传统名: 1-methyl-1'-(5-propyl-1,2,4-oxadiazol-3-yl)spiro[indole-3,4'-piperidine]-2-one
• 别名: 1-methyl-1'-(5-propyl-1,2,4-oxadiazol-3-yl)spiro[indole-3,4'-piperidin]-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7943206
• LogD (pH = 7.4): 2.7943218
• Log P: 2.7943218
• 摩尔折射率: 93.0304 cm^3
• 极化性: 34.253 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.13
• LOG S: -3.4
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 3